N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride

C23H25ClN4O3 — CID 131732468

IUPACN-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
SMILESCl.ON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCCCC3)cc12
InChIInChI=1S/C23H24N4O3.ClH/c28-25-20-15-23(21-13-17-5-4-10-27(17)16-24-21)30-22-7-6-18(14-19(20)22)29-12-11-26-8-2-1-3-9-26;/h4-7,10,13-16,28H,1-3,8-9,11-12H2;1H
InChIKeyUQCBHHVCGIYKCO-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.32
Rot. Bonds5

About N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride

N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride (PubChem CID 131732468) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride.

Molecular Properties

Compound NameN-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
PubChem CID131732468
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC NameN-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
SMILESCl.ON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCCCC3)cc12
InChIInChI=1S/C23H24N4O3.ClH/c28-25-20-15-23(21-13-17-5-4-10-27(17)16-24-21)30-22-7-6-18(14-19(20)22)29-12-11-26-8-2-1-3-9-26;/h4-7,10,13-16,28H,1-3,8-9,11-12H2;1H
InChIKeyUQCBHHVCGIYKCO-UHFFFAOYSA-N
XLogP4.32
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.32
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'}

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Related Compounds

N-[6-(2-pyrrolidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 75964544
(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
(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 172951203
(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride
CID 172933010
1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol
CID 75964565
(NZ)-N-[6-[2-(2-methylpyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932528
N-[6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 75964258
(NZ)-N-[6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52931680
(NZ)-N-[6-(3-methoxypropyl)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932461
N-(5-fluoro-2-pyridinyl)-2-[(4Z)-4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl]oxyacetamide
CID 89115632
6-(3-morpholin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
CID 67195246
6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
CID 123666945

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
The IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride (CID 131732468) is N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride.
What is the SMILES notation for N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
The canonical SMILES for N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride is Cl.ON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCCCC3)cc12.
What is the InChIKey of N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
The InChIKey is UQCBHHVCGIYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.ClH/c28-25-20-15-23(21-13-17-5-4-10-27(17)16-24-21)30-22-7-6-18(14-19(20)22)29-12-11-26-8-2-1-3-9-26;/h4-7,10,13-16,28H,1-3,8-9,11-12H2;1H.
What are the key properties of N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride?
N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride has a molecular weight of 440.93 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 131732468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).