6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C24H29N7O2 — CID 123750237

IUPAC6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cnnc(Nc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1
InChIInChI=1S/C24H29N7O2/c1-4-17-11-21(29-26-14-17)27-20-12-19(13-25)24(28-23(20)18-5-6-18)30-8-9-31(16(2)15-30)22(32)7-10-33-3/h4,11-12,14,16,18H,1,5-10,15H2,2-3H3,(H,27,29)/t16-/m1/s1
InChIKeyYFDNWAXXVPAVHB-MRXNPFEDSA-N
MW447.54 g/mol
LogP3.08
Rot. Bonds8

About 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 123750237) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID123750237
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cnnc(Nc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1
InChIInChI=1S/C24H29N7O2/c1-4-17-11-21(29-26-14-17)27-20-12-19(13-25)24(28-23(20)18-5-6-18)30-8-9-31(16(2)15-30)22(32)7-10-33-3/h4,11-12,14,16,18H,1,5-10,15H2,2-3H3,(H,27,29)/t16-/m1/s1
InChIKeyYFDNWAXXVPAVHB-MRXNPFEDSA-N
XLogP3.08
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-cyclopropyl-5-(4-fluoroanilino)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301820
6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288290
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-5-(2-ethenyl-1,7-naphthyridin-4-yl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288182
6-cyclopropyl-5-(2-ethenylquinolin-4-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301464
6-cyclopropyl-5-[(2-ethenyl-4-pyridinyl)-methylamino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 86728570
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233
1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89304086
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 123750237) is 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cnnc(Nc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1.
What is the InChIKey of 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YFDNWAXXVPAVHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-4-17-11-21(29-26-14-17)27-20-12-19(13-25)24(28-23(20)18-5-6-18)30-8-9-31(16(2)15-30)22(32)7-10-33-3/h4,11-12,14,16,18H,1,5-10,15H2,2-3H3,(H,27,29)/t16-/m1/s1.
What are the key properties of 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123750237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).