cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide

C18H22F2N6O2 — CID 137138384

IUPACcis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide
SMILESC/C=N\NC(=O)[C@H]1CC[C@H]1c1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C18H22F2N6O2/c1-2-21-25-17(28)12-4-3-11(12)14-23-15-13(16(27)24-14)9-22-26(15)10-5-7-18(19,20)8-6-10/h2,9-12H,3-8H2,1H3,(H,25,28)(H,23,24,27)/b21-2-/t11-,12+/m1/s1
InChIKeyGAJQEWKVQGLWSS-WISFPASBSA-N
MW392.41 g/mol
LogP2.49
Rot. Bonds4

About cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide

cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide (PubChem CID 137138384) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide
PubChem CID137138384
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Namecis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide
SMILESC/C=N\NC(=O)[C@H]1CC[C@H]1c1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C18H22F2N6O2/c1-2-21-25-17(28)12-4-3-11(12)14-23-15-13(16(27)24-14)9-22-26(15)10-5-7-18(19,20)8-6-10/h2,9-12H,3-8H2,1H3,(H,25,28)(H,23,24,27)/b21-2-/t11-,12+/m1/s1
InChIKeyGAJQEWKVQGLWSS-WISFPASBSA-N
XLogP2.49
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide (CID 137138384) is cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide is C/C=N\NC(=O)[C@H]1CC[C@H]1c1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1.
What is the InChIKey of cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide?
The InChIKey is GAJQEWKVQGLWSS-WISFPASBSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-2-21-25-17(28)12-4-3-11(12)14-23-15-13(16(27)24-14)9-22-26(15)10-5-7-18(19,20)8-6-10/h2,9-12H,3-8H2,1H3,(H,25,28)(H,23,24,27)/b21-2-/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide?
cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide is sourced from PubChem (CID 137138384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).