2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine

C29H37FN6 — CID 167141895

IUPAC2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cn2)N1[C@@H]1CCC2CC1C2
InChIInChI=1S/C29H37FN6/c1-18-11-24-23-5-2-3-6-25(23)34-27(24)28(36(18)26-8-7-19-12-20(26)13-19)29-31-14-21(15-32-29)33-22-16-35(17-22)10-4-9-30/h2-3,5-6,14-15,18-20,22,26,28,33-34H,4,7-13,16-17H2,1H3/t18-,19?,20?,26-,28+/m1/s1
InChIKeyUAAXEHDZOGGNDS-GPTBFBHHSA-N
MW488.66 g/mol
LogP4.94
Rot. Bonds7

About 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine

2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine (PubChem CID 167141895) has the molecular formula C29H37FN6 and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
PubChem CID167141895
Molecular FormulaC29H37FN6
Molecular Weight488.66 g/mol
Exact Mass488.31
IUPAC Name2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cn2)N1[C@@H]1CCC2CC1C2
InChIInChI=1S/C29H37FN6/c1-18-11-24-23-5-2-3-6-25(23)34-27(24)28(36(18)26-8-7-19-12-20(26)13-19)29-31-14-21(15-32-29)33-22-16-35(17-22)10-4-9-30/h2-3,5-6,14-15,18-20,22,26,28,33-34H,4,7-13,16-17H2,1H3/t18-,19?,20?,26-,28+/m1/s1
InChIKeyUAAXEHDZOGGNDS-GPTBFBHHSA-N
XLogP4.94
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 167141782
(3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164561330
6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 164561257
(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167141463
5-[(1S,3R)-2-(2-bicyclo[3.1.1]heptanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 164561341
N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166847914
6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 170365495
[(1S,3R)-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanesulfinic acid
CID 146442407
3-[(1R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153178862
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153378692
N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164775225
4-[(1S,3S)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylidenebutan-1-ol
CID 167072900

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
The IUPAC name of 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine (CID 167141895) is 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine.
What is the SMILES notation for 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
The canonical SMILES for 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cn2)N1[C@@H]1CCC2CC1C2.
What is the InChIKey of 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
The InChIKey is UAAXEHDZOGGNDS-GPTBFBHHSA-N. The full InChI is InChI=1S/C29H37FN6/c1-18-11-24-23-5-2-3-6-25(23)34-27(24)28(36(18)26-8-7-19-12-20(26)13-19)29-31-14-21(15-32-29)33-22-16-35(17-22)10-4-9-30/h2-3,5-6,14-15,18-20,22,26,28,33-34H,4,7-13,16-17H2,1H3/t18-,19?,20?,26-,28+/m1/s1.
What are the key properties of 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine has a molecular weight of 488.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-2-[(2R)-2-bicyclo[3.1.1]heptanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine is sourced from PubChem (CID 167141895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).