N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine

C23H25ClN6O3S — CID 71142667

IUPACN-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine
SMILESC[C@H](Nc1ccnn2cccc12)c1nc(OC2CCN(S(C)(=O)=O)CC2)c2c(Cl)cccc2n1
InChIInChI=1S/C23H25ClN6O3S/c1-15(26-18-8-11-25-30-12-4-7-20(18)30)22-27-19-6-3-5-17(24)21(19)23(28-22)33-16-9-13-29(14-10-16)34(2,31)32/h3-8,11-12,15-16,26H,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeySFUNRURZCJGFLV-HNNXBMFYSA-N
MW501.01 g/mol
LogP3.91
Rot. Bonds6

About N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine

N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 71142667) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine
PubChem CID71142667
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC NameN-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine
SMILESC[C@H](Nc1ccnn2cccc12)c1nc(OC2CCN(S(C)(=O)=O)CC2)c2c(Cl)cccc2n1
InChIInChI=1S/C23H25ClN6O3S/c1-15(26-18-8-11-25-30-12-4-7-20(18)30)22-27-19-6-3-5-17(24)21(19)23(28-22)33-16-9-13-29(14-10-16)34(2,31)32/h3-8,11-12,15-16,26H,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeySFUNRURZCJGFLV-HNNXBMFYSA-N
XLogP3.91
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine (CID 71142667) is N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine is C[C@H](Nc1ccnn2cccc12)c1nc(OC2CCN(S(C)(=O)=O)CC2)c2c(Cl)cccc2n1.
What is the InChIKey of N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is SFUNRURZCJGFLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-15(26-18-8-11-25-30-12-4-7-20(18)30)22-27-19-6-3-5-17(24)21(19)23(28-22)33-16-9-13-29(14-10-16)34(2,31)32/h3-8,11-12,15-16,26H,9-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine?
N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 501.01 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 71142667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).