1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C28H33N9O3 — CID 44604825

IUPAC1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C28H33N9O3/c1-39-34-28(38)31-22-6-4-21(5-7-22)25-32-26(36-13-15-40-16-14-36)24-18-30-37(27(24)33-25)23-8-11-35(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H2,31,34,38)
InChIKeyBWBYDAOVOQPPDO-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.24
Rot. Bonds7

About 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 44604825) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID44604825
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C28H33N9O3/c1-39-34-28(38)31-22-6-4-21(5-7-22)25-32-26(36-13-15-40-16-14-36)24-18-30-37(27(24)33-25)23-8-11-35(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H2,31,34,38)
InChIKeyBWBYDAOVOQPPDO-UHFFFAOYSA-N
XLogP3.24
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 44604825) is 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.
What is the InChIKey of 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is BWBYDAOVOQPPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-39-34-28(38)31-22-6-4-21(5-7-22)25-32-26(36-13-15-40-16-14-36)24-18-30-37(27(24)33-25)23-8-11-35(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H2,31,34,38).
What are the key properties of 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 543.63 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 44604825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).