(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride

C23H23ClF2N4O3 — CID 172951203

IUPAC(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
SMILESCl.O/N=c1/cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12
InChIInChI=1S/C23H22F2N4O3.ClH/c24-23(25)5-8-28(9-6-23)10-11-31-17-3-4-21-18(13-17)19(27-30)14-22(32-21)20-12-16-2-1-7-29(16)15-26-20;/h1-4,7,12-15,30H,5-6,8-11H2;1H/b27-19-;
InChIKeyCJVULLBLVYTSLB-MORRFHCESA-N
MW476.91 g/mol
LogP4.57
Rot. Bonds5

About (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride

(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride (PubChem CID 172951203) has the molecular formula C23H23ClF2N4O3 and a molecular weight of 476.91 g/mol. Its IUPAC name is (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
PubChem CID172951203
Molecular FormulaC23H23ClF2N4O3
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Name(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
SMILESCl.O/N=c1/cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12
InChIInChI=1S/C23H22F2N4O3.ClH/c24-23(25)5-8-28(9-6-23)10-11-31-17-3-4-21-18(13-17)19(27-30)14-22(32-21)20-12-16-2-1-7-29(16)15-26-20;/h1-4,7,12-15,30H,5-6,8-11H2;1H/b27-19-;
InChIKeyCJVULLBLVYTSLB-MORRFHCESA-N
XLogP4.57
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride with MolForge

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Related Compounds

N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 131732468
N-[6-(2-pyrrolidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 75964544
(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride
CID 172933010
(NZ)-N-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932589
1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol
CID 75964565
6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
CID 123666945
(NZ)-N-[7-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 172948075
(NZ)-N-[6-[2-(2-methylpyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932528
N-[6-(2-imidazol-1-yloxyethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 154429002
(NZ)-N-[6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52931680
N-[6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 75964258
N-(5-fluoro-2-pyridinyl)-2-[(4Z)-4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl]oxyacetamide
CID 89115632

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
The IUPAC name of (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride (CID 172951203) is (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride.
What is the SMILES notation for (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
The canonical SMILES for (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride is Cl.O/N=c1/cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12.
What is the InChIKey of (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
The InChIKey is CJVULLBLVYTSLB-MORRFHCESA-N. The full InChI is InChI=1S/C23H22F2N4O3.ClH/c24-23(25)5-8-28(9-6-23)10-11-31-17-3-4-21-18(13-17)19(27-30)14-22(32-21)20-12-16-2-1-7-29(16)15-26-20;/h1-4,7,12-15,30H,5-6,8-11H2;1H/b27-19-;.
What are the key properties of (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride has a molecular weight of 476.91 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 172951203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).