1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C27H31N9O2 — CID 45488069

IUPAC1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)nc4)cc3)nc21
InChIInChI=1S/C27H31N9O2/c1-4-36-26-22(14-29-36)25(35-15-20-10-11-21(16-35)38-20)32-24(33-26)17-5-7-18(8-6-17)30-27(37)31-19-9-12-23(28-13-19)34(2)3/h5-9,12-14,20-21H,4,10-11,15-16H2,1-3H3,(H2,30,31,37)
InChIKeyZRLCNRCZZGRZFX-UHFFFAOYSA-N
MW513.61 g/mol
LogP3.99
Rot. Bonds6

About 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 45488069) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID45488069
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)nc4)cc3)nc21
InChIInChI=1S/C27H31N9O2/c1-4-36-26-22(14-29-36)25(35-15-20-10-11-21(16-35)38-20)32-24(33-26)17-5-7-18(8-6-17)30-27(37)31-19-9-12-23(28-13-19)34(2)3/h5-9,12-14,20-21H,4,10-11,15-16H2,1-3H3,(H2,30,31,37)
InChIKeyZRLCNRCZZGRZFX-UHFFFAOYSA-N
XLogP3.99
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 45488069) is 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)nc4)cc3)nc21.
What is the InChIKey of 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is ZRLCNRCZZGRZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-4-36-26-22(14-29-36)25(35-15-20-10-11-21(16-35)38-20)32-24(33-26)17-5-7-18(8-6-17)30-27(37)31-19-9-12-23(28-13-19)34(2)3/h5-9,12-14,20-21H,4,10-11,15-16H2,1-3H3,(H2,30,31,37).
What are the key properties of 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 513.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)-3-pyridinyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 45488069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).