4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one

C25H30N6O4 — CID 57442019

IUPAC4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCNC(=O)C4C)nc3n2)cc1CO
InChIInChI=1S/C25H30N6O4/c1-15-14-35-11-10-30(15)23-19-5-6-20(17-4-7-21(34-3)18(12-17)13-32)27-22(19)28-25(29-23)31-9-8-26-24(33)16(31)2/h4-7,12,15-16,32H,8-11,13-14H2,1-3H3,(H,26,33)/t15-,16?/m0/s1
InChIKeyZKECRUOSALDTQL-VYRBHSGPSA-N
MW478.55 g/mol
LogP1.74
Rot. Bonds5

About 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one

4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one (PubChem CID 57442019) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one
PubChem CID57442019
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCNC(=O)C4C)nc3n2)cc1CO
InChIInChI=1S/C25H30N6O4/c1-15-14-35-11-10-30(15)23-19-5-6-20(17-4-7-21(34-3)18(12-17)13-32)27-22(19)28-25(29-23)31-9-8-26-24(33)16(31)2/h4-7,12,15-16,32H,8-11,13-14H2,1-3H3,(H,26,33)/t15-,16?/m0/s1
InChIKeyZKECRUOSALDTQL-VYRBHSGPSA-N
XLogP1.74
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one (CID 57442019) is 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCNC(=O)C4C)nc3n2)cc1CO.
What is the InChIKey of 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one?
The InChIKey is ZKECRUOSALDTQL-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-15-14-35-11-10-30(15)23-19-5-6-20(17-4-7-21(34-3)18(12-17)13-32)27-22(19)28-25(29-23)31-9-8-26-24(33)16(31)2/h4-7,12,15-16,32H,8-11,13-14H2,1-3H3,(H,26,33)/t15-,16?/m0/s1.
What are the key properties of 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one?
4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one has a molecular weight of 478.55 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 57442019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).