methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate

C22H27N5O4 — CID 66889870

IUPACmethyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O4/c1-13(25-21(29)31-5)11-23-19-18-17(24-12-27(4)20(18)28)10-16(26-19)14-6-8-15(9-7-14)22(2,3)30/h6-10,12-13,30H,11H2,1-5H3,(H,23,26)(H,25,29)/t13-/m0/s1
InChIKeyPHLDRMUQRBKPMJ-ZDUSSCGKSA-N
MW425.49 g/mol
LogP2.38
Rot. Bonds6

About methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate (PubChem CID 66889870) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate
PubChem CID66889870
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namemethyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O4/c1-13(25-21(29)31-5)11-23-19-18-17(24-12-27(4)20(18)28)10-16(26-19)14-6-8-15(9-7-14)22(2,3)30/h6-10,12-13,30H,11H2,1-5H3,(H,23,26)(H,25,29)/t13-/m0/s1
InChIKeyPHLDRMUQRBKPMJ-ZDUSSCGKSA-N
XLogP2.38
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate (CID 66889870) is methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The InChIKey is PHLDRMUQRBKPMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-13(25-21(29)31-5)11-23-19-18-17(24-12-27(4)20(18)28)10-16(26-19)14-6-8-15(9-7-14)22(2,3)30/h6-10,12-13,30H,11H2,1-5H3,(H,23,26)(H,25,29)/t13-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 66889870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).