(2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide

C21H27N7O3 — CID 163256707

IUPAC(2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
SMILESCn1ccc(-c2cn([C@H]3CC[C@@H](C(=O)NC4CCC(O)CC4)O3)c3ncnc(N)c23)n1
InChIInChI=1S/C21H27N7O3/c1-27-9-8-15(26-27)14-10-28(20-18(14)19(22)23-11-24-20)17-7-6-16(31-17)21(30)25-12-2-4-13(29)5-3-12/h8-13,16-17,29H,2-7H2,1H3,(H,25,30)(H2,22,23,24)/t12?,13?,16-,17+/m0/s1
InChIKeyFDKGBPFCSDIOAC-CXMPNGEBSA-N
MW425.49 g/mol
LogP1.51
Rot. Bonds4

About (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide

(2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide (PubChem CID 163256707) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
PubChem CID163256707
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name(2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
SMILESCn1ccc(-c2cn([C@H]3CC[C@@H](C(=O)NC4CCC(O)CC4)O3)c3ncnc(N)c23)n1
InChIInChI=1S/C21H27N7O3/c1-27-9-8-15(26-27)14-10-28(20-18(14)19(22)23-11-24-20)17-7-6-16(31-17)21(30)25-12-2-4-13(29)5-3-12/h8-13,16-17,29H,2-7H2,1H3,(H,25,30)(H2,22,23,24)/t12?,13?,16-,17+/m0/s1
InChIKeyFDKGBPFCSDIOAC-CXMPNGEBSA-N
XLogP1.51
TPSA133.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
CID 170777233
5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 163256890
5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxolane-2-carboxamide
CID 163256850
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide
CID 163256725
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide
CID 167007004
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-methyl-2-pyridinyl)oxolane-2-carboxamide
CID 163256832
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-propan-2-yloxyethyl)oxolane-2-carboxamide
CID 163256843
(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 163256872
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 163256682
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide
CID 167006843
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 163256824
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 170777237

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide (CID 163256707) is (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide is Cn1ccc(-c2cn([C@H]3CC[C@@H](C(=O)NC4CCC(O)CC4)O3)c3ncnc(N)c23)n1.
What is the InChIKey of (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide?
The InChIKey is FDKGBPFCSDIOAC-CXMPNGEBSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-27-9-8-15(26-27)14-10-28(20-18(14)19(22)23-11-24-20)17-7-6-16(31-17)21(30)25-12-2-4-13(29)5-3-12/h8-13,16-17,29H,2-7H2,1H3,(H,25,30)(H2,22,23,24)/t12?,13?,16-,17+/m0/s1.
What are the key properties of (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide?
(2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 163256707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).