[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate

C22H21N5O4 — CID 69372969

IUPAC[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate
SMILESCc1nc(Nc2cc(OC(=O)O)n(C(C)c3ccccc3)c2)nc2c1ccc(=O)n2C
InChIInChI=1S/C22H21N5O4/c1-13-17-9-10-18(28)26(3)20(17)25-21(23-13)24-16-11-19(31-22(29)30)27(12-16)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyCYUKMAZLTOAJMM-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.85
Rot. Bonds5

About [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate

[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate (PubChem CID 69372969) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate
PubChem CID69372969
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate
SMILESCc1nc(Nc2cc(OC(=O)O)n(C(C)c3ccccc3)c2)nc2c1ccc(=O)n2C
InChIInChI=1S/C22H21N5O4/c1-13-17-9-10-18(28)26(3)20(17)25-21(23-13)24-16-11-19(31-22(29)30)27(12-16)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyCYUKMAZLTOAJMM-UHFFFAOYSA-N
XLogP3.85
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate?
The IUPAC name of [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate (CID 69372969) is [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate?
The canonical SMILES for [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate is Cc1nc(Nc2cc(OC(=O)O)n(C(C)c3ccccc3)c2)nc2c1ccc(=O)n2C.
What is the InChIKey of [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate?
The InChIKey is CYUKMAZLTOAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-17-9-10-18(28)26(3)20(17)25-21(23-13)24-16-11-19(31-22(29)30)27(12-16)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,29,30)(H,23,24,25).
What are the key properties of [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate?
[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate has a molecular weight of 419.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 69372969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).