5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C19H19N5 — CID 162667587

IUPAC5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESC#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H19N5/c1-2-13-10-22-19(23-14-6-5-9-20-11-14)24-18(13)16-12-21-17-8-4-3-7-15(16)17/h1,3-4,7-8,10,12,14,20-21H,5-6,9,11H2,(H,22,23,24)/t14-/m0/s1
InChIKeyVMHVFKJWJAKEES-AWEZNQCLSA-N
MW317.40 g/mol
LogP2.77
Rot. Bonds3

About 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 162667587) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID162667587
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESC#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H19N5/c1-2-13-10-22-19(23-14-6-5-9-20-11-14)24-18(13)16-12-21-17-8-4-3-7-15(16)17/h1,3-4,7-8,10,12,14,20-21H,5-6,9,11H2,(H,22,23,24)/t14-/m0/s1
InChIKeyVMHVFKJWJAKEES-AWEZNQCLSA-N
XLogP2.77
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381336
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide;hydrochloride
CID 118418007
5-ethyl-4-(5-methyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162663968
5-chloro-N-[(3S)-piperidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 162673234
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
5-chloro-4-(1H-indol-3-yl)-N-[(3R,4R)-4-methylpiperidin-3-yl]pyrimidin-2-amine
CID 162674952
(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
CID 162669864
N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 174069014
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 162667587) is 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is VMHVFKJWJAKEES-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5/c1-2-13-10-22-19(23-14-6-5-9-20-11-14)24-18(13)16-12-21-17-8-4-3-7-15(16)17/h1,3-4,7-8,10,12,14,20-21H,5-6,9,11H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 317.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162667587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).