N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide

C24H23ClN6O2 — CID 130271034

IUPACN-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1C
InChIInChI=1S/C24H23ClN6O2/c1-13-20(29-14(2)33)8-17(25)9-21(13)31-23-27-5-4-19(30-23)15-6-16(10-26)22-18(7-15)24(3,12-32)11-28-22/h4-9,28,32H,11-12H2,1-3H3,(H,29,33)(H,27,30,31)/t24-/m1/s1
InChIKeyPFQDCCBCORUBSW-XMMPIXPASA-N
MW462.94 g/mol
LogP4.35
Rot. Bonds5

About N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide

N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 130271034) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID130271034
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC NameN-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1C
InChIInChI=1S/C24H23ClN6O2/c1-13-20(29-14(2)33)8-17(25)9-21(13)31-23-27-5-4-19(30-23)15-6-16(10-26)22-18(7-15)24(3,12-32)11-28-22/h4-9,28,32H,11-12H2,1-3H3,(H,29,33)(H,27,30,31)/t24-/m1/s1
InChIKeyPFQDCCBCORUBSW-XMMPIXPASA-N
XLogP4.35
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide (CID 130271034) is N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cc(Cl)cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1C.
What is the InChIKey of N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is PFQDCCBCORUBSW-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-13-20(29-14(2)33)8-17(25)9-21(13)31-23-27-5-4-19(30-23)15-6-16(10-26)22-18(7-15)24(3,12-32)11-28-22/h4-9,28,32H,11-12H2,1-3H3,(H,29,33)(H,27,30,31)/t24-/m1/s1.
What are the key properties of N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide?
N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 462.94 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 130271034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).