N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide

C24H27N7O2 — CID 170049174

IUPACN-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cncc(Nc2cc(-c3cccnc3)nc([C@@H]3CC[C@H](C)N(C(C)=O)C3)n2)c1
InChIInChI=1S/C24H27N7O2/c1-15-6-7-19(14-31(15)17(3)33)24-29-22(18-5-4-8-25-11-18)10-23(30-24)28-21-9-20(12-26-13-21)27-16(2)32/h4-5,8-13,15,19H,6-7,14H2,1-3H3,(H,27,32)(H,28,29,30)/t15-,19+/m0/s1
InChIKeyPKFGWSTWTLQLOW-HNAYVOBHSA-N
MW445.53 g/mol
LogP3.75
Rot. Bonds5

About N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide

N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide (PubChem CID 170049174) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide
PubChem CID170049174
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cncc(Nc2cc(-c3cccnc3)nc([C@@H]3CC[C@H](C)N(C(C)=O)C3)n2)c1
InChIInChI=1S/C24H27N7O2/c1-15-6-7-19(14-31(15)17(3)33)24-29-22(18-5-4-8-25-11-18)10-23(30-24)28-21-9-20(12-26-13-21)27-16(2)32/h4-5,8-13,15,19H,6-7,14H2,1-3H3,(H,27,32)(H,28,29,30)/t15-,19+/m0/s1
InChIKeyPKFGWSTWTLQLOW-HNAYVOBHSA-N
XLogP3.75
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide?
The IUPAC name of N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide (CID 170049174) is N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide is CC(=O)Nc1cncc(Nc2cc(-c3cccnc3)nc([C@@H]3CC[C@H](C)N(C(C)=O)C3)n2)c1.
What is the InChIKey of N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide?
The InChIKey is PKFGWSTWTLQLOW-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-6-7-19(14-31(15)17(3)33)24-29-22(18-5-4-8-25-11-18)10-23(30-24)28-21-9-20(12-26-13-21)27-16(2)32/h4-5,8-13,15,19H,6-7,14H2,1-3H3,(H,27,32)(H,28,29,30)/t15-,19+/m0/s1.
What are the key properties of N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide?
N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide has a molecular weight of 445.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-3-pyridinyl]acetamide is sourced from PubChem (CID 170049174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).