N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine

C28H29N7 — CID 59106031

IUPACN-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c2nncn12
InChIInChI=1S/C28H29N7/c1-19(2)30-17-24-8-5-15-34(24)28-32-26(21-11-13-29-14-12-21)25(27-33-31-18-35(27)28)23-10-9-20-6-3-4-7-22(20)16-23/h3-4,6-7,9-14,16,18-19,24,30H,5,8,15,17H2,1-2H3/t24-/m0/s1
InChIKeyNLWFUDSLKVFLBD-DEOSSOPVSA-N
MW463.59 g/mol
LogP4.97
Rot. Bonds6

About N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine

N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine (PubChem CID 59106031) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine
PubChem CID59106031
Molecular FormulaC28H29N7
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC NameN-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c2nncn12
InChIInChI=1S/C28H29N7/c1-19(2)30-17-24-8-5-15-34(24)28-32-26(21-11-13-29-14-12-21)25(27-33-31-18-35(27)28)23-10-9-20-6-3-4-7-22(20)16-23/h3-4,6-7,9-14,16,18-19,24,30H,5,8,15,17H2,1-2H3/t24-/m0/s1
InChIKeyNLWFUDSLKVFLBD-DEOSSOPVSA-N
XLogP4.97
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine (CID 59106031) is N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine is CC(C)NC[C@@H]1CCCN1c1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c2nncn12.
What is the InChIKey of N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
The InChIKey is NLWFUDSLKVFLBD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N7/c1-19(2)30-17-24-8-5-15-34(24)28-32-26(21-11-13-29-14-12-21)25(27-33-31-18-35(27)28)23-10-9-20-6-3-4-7-22(20)16-23/h3-4,6-7,9-14,16,18-19,24,30H,5,8,15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine has a molecular weight of 463.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 59106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).