N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine

C29H26FN7 — CID 68989432

IUPACN-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(-c3ccc4c(ccn4-c4ccncc4)c3)n2)cc1F
InChIInChI=1S/C29H26FN7/c1-35-17-24-16-23(35)18-37(24)28-5-3-21(15-25(28)30)33-29-32-12-8-26(34-29)19-2-4-27-20(14-19)9-13-36(27)22-6-10-31-11-7-22/h2-15,23-24H,16-18H2,1H3,(H,32,33,34)/t23-,24-/m0/s1
InChIKeyWZYLKMCSOQTLAT-ZEQRLZLVSA-N
MW491.57 g/mol
LogP5.26
Rot. Bonds5

About N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine

N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine (PubChem CID 68989432) has the molecular formula C29H26FN7 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
PubChem CID68989432
Molecular FormulaC29H26FN7
Molecular Weight491.57 g/mol
Exact Mass491.22
IUPAC NameN-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(-c3ccc4c(ccn4-c4ccncc4)c3)n2)cc1F
InChIInChI=1S/C29H26FN7/c1-35-17-24-16-23(35)18-37(24)28-5-3-21(15-25(28)30)33-29-32-12-8-26(34-29)19-2-4-27-20(14-19)9-13-36(27)22-6-10-31-11-7-22/h2-15,23-24H,16-18H2,1H3,(H,32,33,34)/t23-,24-/m0/s1
InChIKeyWZYLKMCSOQTLAT-ZEQRLZLVSA-N
XLogP5.26
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine (CID 68989432) is N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine is CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(-c3ccc4c(ccn4-c4ccncc4)c3)n2)cc1F.
What is the InChIKey of N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine?
The InChIKey is WZYLKMCSOQTLAT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H26FN7/c1-35-17-24-16-23(35)18-37(24)28-5-3-21(15-25(28)30)33-29-32-12-8-26(34-29)19-2-4-27-20(14-19)9-13-36(27)22-6-10-31-11-7-22/h2-15,23-24H,16-18H2,1H3,(H,32,33,34)/t23-,24-/m0/s1.
What are the key properties of N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine?
N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine has a molecular weight of 491.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 68989432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).