1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C25H31N7O3 — CID 66589007

IUPAC1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17?,18?,19-,20-/m1/s1
InChIKeyLQBQQAXIISEIGM-NTFDOXNWSA-N
MW477.57 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 66589007) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
PubChem CID66589007
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17?,18?,19-,20-/m1/s1
InChIKeyLQBQQAXIISEIGM-NTFDOXNWSA-N
XLogP3.09
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-methyl-3-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 25262946
1-[4-[1-(4-hydroxycyclohexyl)-4-(3-methoxypiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 143794617
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25262616
1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424565
1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 66588962
[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 143794623
1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 46232760
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 25262024
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25260600
1-cyclopropyl-1-[ethyl-[[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 91176434
ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 25262466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 66589007) is 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(C4CCC(O)CC4)c3n2)cc1.
What is the InChIKey of 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The InChIKey is LQBQQAXIISEIGM-NTFDOXNWSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17?,18?,19-,20-/m1/s1.
What are the key properties of 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 477.57 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 66589007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).