N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine

C27H28N8O — CID 134393419

IUPACN-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCn1cc(-c2nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c3c(cnn3C3CCOCC3)n2)cn1
InChIInChI=1S/C27H28N8O/c1-34-16-20(14-29-34)26-31-23-15-30-35(21-8-10-36-11-9-21)25(23)27(33-26)32-24(17-6-7-17)19-12-18-4-2-3-5-22(18)28-13-19/h2-5,12-17,21,24H,6-11H2,1H3,(H,31,32,33)/t24-/m1/s1
InChIKeyNSULWSDKTAFMOY-XMMPIXPASA-N
MW480.58 g/mol
LogP4.69
Rot. Bonds6

About N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine

N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 134393419) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID134393419
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC NameN-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCn1cc(-c2nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c3c(cnn3C3CCOCC3)n2)cn1
InChIInChI=1S/C27H28N8O/c1-34-16-20(14-29-34)26-31-23-15-30-35(21-8-10-36-11-9-21)25(23)27(33-26)32-24(17-6-7-17)19-12-18-4-2-3-5-22(18)28-13-19/h2-5,12-17,21,24H,6-11H2,1H3,(H,31,32,33)/t24-/m1/s1
InChIKeyNSULWSDKTAFMOY-XMMPIXPASA-N
XLogP4.69
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 134393419) is N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine is Cn1cc(-c2nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c3c(cnn3C3CCOCC3)n2)cn1.
What is the InChIKey of N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NSULWSDKTAFMOY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N8O/c1-34-16-20(14-29-34)26-31-23-15-30-35(21-8-10-36-11-9-21)25(23)27(33-26)32-24(17-6-7-17)19-12-18-4-2-3-5-22(18)28-13-19/h2-5,12-17,21,24H,6-11H2,1H3,(H,31,32,33)/t24-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 480.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 134393419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).