(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

C25H37N7O3 — CID 146328735

IUPAC(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCOc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIInChI=1S/C25H37N7O3/c1-16(2)20(6-9-33)29-24-23-21(30-25(26)31-24)14-28-32(23)15-18-5-4-17(12-22(18)34-3)13-27-19-7-10-35-11-8-19/h4-5,12,14,16,19-20,27,33H,6-11,13,15H2,1-3H3,(H3,26,29,30,31)/t20-/m1/s1
InChIKeyMKQUQQKSWSJZFY-HXUWFJFHSA-N
MW483.62 g/mol
LogP2.55
Rot. Bonds11

About (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (PubChem CID 146328735) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
PubChem CID146328735
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Name(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCOc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIInChI=1S/C25H37N7O3/c1-16(2)20(6-9-33)29-24-23-21(30-25(26)31-24)14-28-32(23)15-18-5-4-17(12-22(18)34-3)13-27-19-7-10-35-11-8-19/h4-5,12,14,16,19-20,27,33H,6-11,13,15H2,1-3H3,(H3,26,29,30,31)/t20-/m1/s1
InChIKeyMKQUQQKSWSJZFY-HXUWFJFHSA-N
XLogP2.55
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (CID 146328735) is (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C(C)C)c21.
What is the InChIKey of (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The InChIKey is MKQUQQKSWSJZFY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-16(2)20(6-9-33)29-24-23-21(30-25(26)31-24)14-28-32(23)15-18-5-4-17(12-22(18)34-3)13-27-19-7-10-35-11-8-19/h4-5,12,14,16,19-20,27,33H,6-11,13,15H2,1-3H3,(H3,26,29,30,31)/t20-/m1/s1.
What are the key properties of (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol has a molecular weight of 483.62 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 146328735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).