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

C30H36N10O2 — CID 45488057

IUPAC1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)nc21
InChIInChI=1S/C30H36N10O2/c1-3-40-29-25(17-32-40)28(39-18-23-9-10-24(19-39)42-23)35-27(36-29)20-4-6-21(7-5-20)33-30(41)34-22-8-11-26(31-16-22)38-14-12-37(2)13-15-38/h4-8,11,16-17,23-24H,3,9-10,12-15,18-19H2,1-2H3,(H2,33,34,41)
InChIKeyVKSCSFHLPAAEGS-UHFFFAOYSA-N
MW568.69 g/mol
LogP3.67
Rot. Bonds6

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

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 45488057) has the molecular formula C30H36N10O2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
PubChem CID45488057
Molecular FormulaC30H36N10O2
Molecular Weight568.69 g/mol
Exact Mass568.30
IUPAC Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)nc21
InChIInChI=1S/C30H36N10O2/c1-3-40-29-25(17-32-40)28(39-18-23-9-10-24(19-39)42-23)35-27(36-29)20-4-6-21(7-5-20)33-30(41)34-22-8-11-26(31-16-22)38-14-12-37(2)13-15-38/h4-8,11,16-17,23-24H,3,9-10,12-15,18-19H2,1-2H3,(H2,33,34,41)
InChIKeyVKSCSFHLPAAEGS-UHFFFAOYSA-N
XLogP3.67
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 45488057) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)nc21.
What is the InChIKey of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The InChIKey is VKSCSFHLPAAEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O2/c1-3-40-29-25(17-32-40)28(39-18-23-9-10-24(19-39)42-23)35-27(36-29)20-4-6-21(7-5-20)33-30(41)34-22-8-11-26(31-16-22)38-14-12-37(2)13-15-38/h4-8,11,16-17,23-24H,3,9-10,12-15,18-19H2,1-2H3,(H2,33,34,41).
What are the key properties of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 568.69 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 45488057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).