7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C24H25N5O3 — CID 140901720

IUPAC7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccc3cnccc3c1)C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C24H25N5O3/c1-24(2)31-20-18(29-8-6-17-22(25)27-13-28-23(17)29)10-19(21(20)32-24)30-12-14-3-4-16-11-26-7-5-15(16)9-14/h3-9,11,13,18-21H,10,12H2,1-2H3,(H2,25,27,28)/t18-,19+,20+,21-/m1/s1
InChIKeyJJCSDCXIAOYPBS-IVAOSVALSA-N
MW431.50 g/mol
LogP3.61
Rot. Bonds4

About 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 140901720) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID140901720
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccc3cnccc3c1)C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C24H25N5O3/c1-24(2)31-20-18(29-8-6-17-22(25)27-13-28-23(17)29)10-19(21(20)32-24)30-12-14-3-4-16-11-26-7-5-15(16)9-14/h3-9,11,13,18-21H,10,12H2,1-2H3,(H2,25,27,28)/t18-,19+,20+,21-/m1/s1
InChIKeyJJCSDCXIAOYPBS-IVAOSVALSA-N
XLogP3.61
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 140901720) is 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccc3cnccc3c1)C[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JJCSDCXIAOYPBS-IVAOSVALSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-24(2)31-20-18(29-8-6-17-22(25)27-13-28-23(17)29)10-19(21(20)32-24)30-12-14-3-4-16-11-26-7-5-15(16)9-14/h3-9,11,13,18-21H,10,12H2,1-2H3,(H2,25,27,28)/t18-,19+,20+,21-/m1/s1.
What are the key properties of 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 431.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 140901720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).