6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

C21H24N4O3 — CID 133357122

IUPAC6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(NC2CCN(c3cc(OC)cc(OC)c3)C2)nc1
InChIInChI=1S/C21H24N4O3/c1-4-8-22-21(26)15-5-6-20(23-13-15)24-16-7-9-25(14-16)17-10-18(27-2)12-19(11-17)28-3/h1,5-6,10-13,16H,7-9,14H2,2-3H3,(H,22,26)(H,23,24)
InChIKeyVPSBPZDTPVJMQU-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.15
Rot. Bonds7

About 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 133357122) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID133357122
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(NC2CCN(c3cc(OC)cc(OC)c3)C2)nc1
InChIInChI=1S/C21H24N4O3/c1-4-8-22-21(26)15-5-6-20(23-13-15)24-16-7-9-25(14-16)17-10-18(27-2)12-19(11-17)28-3/h1,5-6,10-13,16H,7-9,14H2,2-3H3,(H,22,26)(H,23,24)
InChIKeyVPSBPZDTPVJMQU-UHFFFAOYSA-N
XLogP2.15
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133325717
N-prop-2-ynyl-6-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]pyridine-3-carboxamide
CID 71931528
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 154757700
6-(cyclopent-3-en-1-ylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133362088
6-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-N-propylpyridine-3-carboxamide
CID 133438886
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111925431
6-[[2-(cyclopropylmethylamino)-2-oxoethyl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133441783
6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133399815
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111925430
6-(cyclopentylamino)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109152174
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054293

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (CID 133357122) is 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(NC2CCN(c3cc(OC)cc(OC)c3)C2)nc1.
What is the InChIKey of 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is VPSBPZDTPVJMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-8-22-21(26)15-5-6-20(23-13-15)24-16-7-9-25(14-16)17-10-18(27-2)12-19(11-17)28-3/h1,5-6,10-13,16H,7-9,14H2,2-3H3,(H,22,26)(H,23,24).
What are the key properties of 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 133357122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).