1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea

C28H33N9O2 — CID 25073698

IUPAC1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C28H33N9O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-27(34-25)37(19-31-24)23-8-11-35(12-9-23)18-20-3-2-10-30-17-20/h2-7,10,17,19,23H,8-9,11-16,18H2,1H3,(H2,29,32,38)
InChIKeyIVRRYYKAGGTLQW-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.31
Rot. Bonds6

About 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea

1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea (PubChem CID 25073698) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea
PubChem CID25073698
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C28H33N9O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-27(34-25)37(19-31-24)23-8-11-35(12-9-23)18-20-3-2-10-30-17-20/h2-7,10,17,19,23H,8-9,11-16,18H2,1H3,(H2,29,32,38)
InChIKeyIVRRYYKAGGTLQW-UHFFFAOYSA-N
XLogP3.31
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea (CID 25073698) is 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea?
The InChIKey is IVRRYYKAGGTLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-27(34-25)37(19-31-24)23-8-11-35(12-9-23)18-20-3-2-10-30-17-20/h2-7,10,17,19,23H,8-9,11-16,18H2,1H3,(H2,29,32,38).
What are the key properties of 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea?
1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea has a molecular weight of 527.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea is sourced from PubChem (CID 25073698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).