7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine

C29H31ClFN5O2 — CID 140901652

IUPAC7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine
SMILESCC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(F)c(NCC5CC5)nc4c3)C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C29H31ClFN5O2/c1-29(2)37-24-19(13-23(25(24)38-29)36-10-9-20-26(30)33-15-34-28(20)36)8-6-16-5-7-18-12-21(31)27(35-22(18)11-16)32-14-17-3-4-17/h5,7,9-12,15,17,19,23-25H,3-4,6,8,13-14H2,1-2H3,(H,32,35)/t19-,23+,24+,25-/m0/s1
InChIKeyAQSQTMPKQOUOLC-KTEAYJLESA-N
MW536.05 g/mol
LogP6.31
Rot. Bonds7

About 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine (PubChem CID 140901652) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine
PubChem CID140901652
Molecular FormulaC29H31ClFN5O2
Molecular Weight536.05 g/mol
Exact Mass535.22
IUPAC Name7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine
SMILESCC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(F)c(NCC5CC5)nc4c3)C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C29H31ClFN5O2/c1-29(2)37-24-19(13-23(25(24)38-29)36-10-9-20-26(30)33-15-34-28(20)36)8-6-16-5-7-18-12-21(31)27(35-22(18)11-16)32-14-17-3-4-17/h5,7,9-12,15,17,19,23-25H,3-4,6,8,13-14H2,1-2H3,(H,32,35)/t19-,23+,24+,25-/m0/s1
InChIKeyAQSQTMPKQOUOLC-KTEAYJLESA-N
XLogP6.31
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine with MolForge

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Related Compounds

7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
CID 126637246
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
CID 160823830
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
CID 158753268
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
CID 158940203
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
CID 158606974
7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline
CID 126638360
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]quinolin-2-amine
CID 178089050
7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen
CID 145263793
7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
CID 126638099
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
CID 140901725
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine?
The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine (CID 140901652) is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine?
The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine is CC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(F)c(NCC5CC5)nc4c3)C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]2O1.
What is the InChIKey of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine?
The InChIKey is AQSQTMPKQOUOLC-KTEAYJLESA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c1-29(2)37-24-19(13-23(25(24)38-29)36-10-9-20-26(30)33-15-34-28(20)36)8-6-16-5-7-18-12-21(31)27(35-22(18)11-16)32-14-17-3-4-17/h5,7,9-12,15,17,19,23-25H,3-4,6,8,13-14H2,1-2H3,(H,32,35)/t19-,23+,24+,25-/m0/s1.
What are the key properties of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine?
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine has a molecular weight of 536.05 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine is sourced from PubChem (CID 140901652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).