1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C29H32FN9O3 — CID 87605808

IUPAC1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C29H32FN9O3/c30-9-11-32-29(41)34-22-5-3-20(4-6-22)25-35-26(37-14-16-42-17-15-37)24-19-33-39(27(24)36-25)23-7-12-38(13-8-23)28(40)21-2-1-10-31-18-21/h1-6,10,18-19,23H,7-9,11-17H2,(H2,32,34,41)
InChIKeyZKWAMBLDWQCZHQ-UHFFFAOYSA-N
MW573.63 g/mol
LogP3.29
Rot. Bonds7

About 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 87605808) has the molecular formula C29H32FN9O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID87605808
Molecular FormulaC29H32FN9O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C29H32FN9O3/c30-9-11-32-29(41)34-22-5-3-20(4-6-22)25-35-26(37-14-16-42-17-15-37)24-19-33-39(27(24)36-25)23-7-12-38(13-8-23)28(40)21-2-1-10-31-18-21/h1-6,10,18-19,23H,7-9,11-17H2,(H2,32,34,41)
InChIKeyZKWAMBLDWQCZHQ-UHFFFAOYSA-N
XLogP3.29
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 87605808) is 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.
What is the InChIKey of 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is ZKWAMBLDWQCZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O3/c30-9-11-32-29(41)34-22-5-3-20(4-6-22)25-35-26(37-14-16-42-17-15-37)24-19-33-39(27(24)36-25)23-7-12-38(13-8-23)28(40)21-2-1-10-31-18-21/h1-6,10,18-19,23H,7-9,11-17H2,(H2,32,34,41).
What are the key properties of 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 573.63 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 87605808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).