(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

C23H22Cl2FN7 — CID 142446464

IUPAC(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1
InChIInChI=1S/C23H22Cl2FN7/c1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1
InChIKeyKQMPCVKNSIMUBP-QHCPKHFHSA-N
MW486.38 g/mol
LogP4.12
Rot. Bonds4

About (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 142446464) has the molecular formula C23H22Cl2FN7 and a molecular weight of 486.38 g/mol. Its IUPAC name is (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
PubChem CID142446464
Molecular FormulaC23H22Cl2FN7
Molecular Weight486.38 g/mol
Exact Mass485.13
IUPAC Name(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1
InChIInChI=1S/C23H22Cl2FN7/c1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1
InChIKeyKQMPCVKNSIMUBP-QHCPKHFHSA-N
XLogP4.12
TPSA75.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine with MolForge

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Related Compounds

Avapritinib
CID 118023034
6-chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo(4,5-b)pyridine
CID 71454279
Pyrazolo[1,5-b]pyridazine deriv. 30
CID 6539372
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 36
CID 6539378
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CID 49765254
Pyrazolo[1,5-b]pyridazine deriv. 28
CID 6539370
Pyrazolo[1,5-b]pyridazine deriv. 31
CID 6539373
Pyrazolo[1,5-b]pyridazine deriv. 57
CID 6539399
Pyrazolo[1,5-b]pyridazine deriv. 59
CID 6539401
Pyrazolo[1,5-b]pyridazine deriv. 60
CID 6539402

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 142446464) is (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is KQMPCVKNSIMUBP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22Cl2FN7/c1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 486.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 142446464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).