ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

C28H35N5O5 — CID 25001384

IUPACethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1
InChIInChI=1S/C28H35N5O5/c1-4-38-27(35)19-9-11-32(12-10-19)28-30-25-22(26(31-28)33-13-14-37-17-18(33)2)6-7-23(29-25)20-5-8-24(36-3)21(15-20)16-34/h5-8,15,18-19,34H,4,9-14,16-17H2,1-3H3/t18-/m0/s1
InChIKeyPILANJSDZDUBHZ-SFHVURJKSA-N
MW521.62 g/mol
LogP3.20
Rot. Bonds7

About ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 25001384) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID25001384
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Nameethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1
InChIInChI=1S/C28H35N5O5/c1-4-38-27(35)19-9-11-32(12-10-19)28-30-25-22(26(31-28)33-13-14-37-17-18(33)2)6-7-23(29-25)20-5-8-24(36-3)21(15-20)16-34/h5-8,15,18-19,34H,4,9-14,16-17H2,1-3H3/t18-/m0/s1
InChIKeyPILANJSDZDUBHZ-SFHVURJKSA-N
XLogP3.20
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 25001384) is ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1.
What is the InChIKey of ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is PILANJSDZDUBHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-4-38-27(35)19-9-11-32(12-10-19)28-30-25-22(26(31-28)33-13-14-37-17-18(33)2)6-7-23(29-25)20-5-8-24(36-3)21(15-20)16-34/h5-8,15,18-19,34H,4,9-14,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 25001384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).