1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea

C27H29N5O3 — CID 66558095

IUPAC1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea
SMILESCOc1c(CO)cccc1-c1cnc2ccc(NC(=O)N[C@H](C)CCCc3ccccc3)nc2n1
InChIInChI=1S/C27H29N5O3/c1-18(8-6-11-19-9-4-3-5-10-19)29-27(34)32-24-15-14-22-26(31-24)30-23(16-28-22)21-13-7-12-20(17-33)25(21)35-2/h3-5,7,9-10,12-16,18,33H,6,8,11,17H2,1-2H3,(H2,29,30,31,32,34)/t18-/m1/s1
InChIKeyRDVDGQUJOQXOGN-GOSISDBHSA-N
MW471.56 g/mol
LogP4.73
Rot. Bonds9

About 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea

1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea (PubChem CID 66558095) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea.

Molecular Properties

Compound Name1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea
PubChem CID66558095
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea
SMILESCOc1c(CO)cccc1-c1cnc2ccc(NC(=O)N[C@H](C)CCCc3ccccc3)nc2n1
InChIInChI=1S/C27H29N5O3/c1-18(8-6-11-19-9-4-3-5-10-19)29-27(34)32-24-15-14-22-26(31-24)30-23(16-28-22)21-13-7-12-20(17-33)25(21)35-2/h3-5,7,9-10,12-16,18,33H,6,8,11,17H2,1-2H3,(H2,29,30,31,32,34)/t18-/m1/s1
InChIKeyRDVDGQUJOQXOGN-GOSISDBHSA-N
XLogP4.73
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea?
The IUPAC name of 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea (CID 66558095) is 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea.
What is the SMILES notation for 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea?
The canonical SMILES for 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea is COc1c(CO)cccc1-c1cnc2ccc(NC(=O)N[C@H](C)CCCc3ccccc3)nc2n1.
What is the InChIKey of 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea?
The InChIKey is RDVDGQUJOQXOGN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-18(8-6-11-19-9-4-3-5-10-19)29-27(34)32-24-15-14-22-26(31-24)30-23(16-28-22)21-13-7-12-20(17-33)25(21)35-2/h3-5,7,9-10,12-16,18,33H,6,8,11,17H2,1-2H3,(H2,29,30,31,32,34)/t18-/m1/s1.
What are the key properties of 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea?
1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea has a molecular weight of 471.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(hydroxymethyl)-2-methoxyphenyl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea is sourced from PubChem (CID 66558095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).