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

C25H31Cl2N5O3 — CID 172933010

IUPAC(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride
SMILESCN(C)C1CCN(CCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N/O)c3c2)CC1.Cl.Cl
InChIInChI=1S/C25H29N5O3.2ClH/c1-28(2)18-7-10-29(11-8-18)12-13-32-20-5-6-24-21(15-20)22(27-31)16-25(33-24)23-14-19-4-3-9-30(19)17-26-23;;/h3-6,9,14-18,31H,7-8,10-13H2,1-2H3;2*1H/b27-22-;;
InChIKeyXQCZDMGAKZWMCJ-SBIAVEDLSA-N
MW520.46 g/mol
LogP4.29
Rot. Bonds6

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

(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride (PubChem CID 172933010) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride.

Molecular Properties

Compound Name(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride
PubChem CID172933010
Molecular FormulaC25H31Cl2N5O3
Molecular Weight520.46 g/mol
Exact Mass519.18
IUPAC Name(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride
SMILESCN(C)C1CCN(CCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N/O)c3c2)CC1.Cl.Cl
InChIInChI=1S/C25H29N5O3.2ClH/c1-28(2)18-7-10-29(11-8-18)12-13-32-20-5-6-24-21(15-20)22(27-31)16-25(33-24)23-14-19-4-3-9-30(19)17-26-23;;/h3-6,9,14-18,31H,7-8,10-13H2,1-2H3;2*1H/b27-22-;;
InChIKeyXQCZDMGAKZWMCJ-SBIAVEDLSA-N
XLogP4.29
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride?
The IUPAC name of (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride (CID 172933010) is (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride.
What is the SMILES notation for (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride?
The canonical SMILES for (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride is CN(C)C1CCN(CCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N/O)c3c2)CC1.Cl.Cl.
What is the InChIKey of (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride?
The InChIKey is XQCZDMGAKZWMCJ-SBIAVEDLSA-N. The full InChI is InChI=1S/C25H29N5O3.2ClH/c1-28(2)18-7-10-29(11-8-18)12-13-32-20-5-6-24-21(15-20)22(27-31)16-25(33-24)23-14-19-4-3-9-30(19)17-26-23;;/h3-6,9,14-18,31H,7-8,10-13H2,1-2H3;2*1H/b27-22-;;.
What are the key properties of (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride?
(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride has a molecular weight of 520.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride is sourced from PubChem (CID 172933010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).