2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

C22H23N7O — CID 25061359

IUPAC2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCOc1ncc([C@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIInChI=1S/C22H23N7O/c1-14-4-5-20(16(8-14)9-23)29-7-6-19-18(12-29)21(27-13-26-19)28-15(2)17-10-24-22(30-3)25-11-17/h4-5,8,10-11,13,15H,6-7,12H2,1-3H3,(H,26,27,28)/t15-/m0/s1
InChIKeyOSQOURHXWJQPNS-HNNXBMFYSA-N
MW401.47 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (PubChem CID 25061359) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
PubChem CID25061359
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCOc1ncc([C@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIInChI=1S/C22H23N7O/c1-14-4-5-20(16(8-14)9-23)29-7-6-19-18(12-29)21(27-13-26-19)28-15(2)17-10-24-22(30-3)25-11-17/h4-5,8,10-11,13,15H,6-7,12H2,1-3H3,(H,26,27,28)/t15-/m0/s1
InChIKeyOSQOURHXWJQPNS-HNNXBMFYSA-N
XLogP3.19
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (CID 25061359) is 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is COc1ncc([C@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1.
What is the InChIKey of 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The InChIKey is OSQOURHXWJQPNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-14-4-5-20(16(8-14)9-23)29-7-6-19-18(12-29)21(27-13-26-19)28-15(2)17-10-24-22(30-3)25-11-17/h4-5,8,10-11,13,15H,6-7,12H2,1-3H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 25061359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).