N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C26H35ClN10O2 — CID 87573312

IUPACN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESNCCC[C@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
InChIInChI=1S/C26H35ClN10O2/c27-22-12-18(9-11-30-22)35-26(39)21-14-31-24-20(32-15-3-4-15)13-23(36-37(21)24)33-16-5-7-17(8-6-16)34-25(38)19(29)2-1-10-28/h9,11-17,19,32H,1-8,10,28-29H2,(H,33,36)(H,34,38)(H,30,35,39)/t16?,17?,19-/m0/s1
InChIKeyXDCWIJLZOROTSW-TVPLGVNVSA-N
MW555.09 g/mol
LogP2.51
Rot. Bonds11

About N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87573312) has the molecular formula C26H35ClN10O2 and a molecular weight of 555.09 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID87573312
Molecular FormulaC26H35ClN10O2
Molecular Weight555.09 g/mol
Exact Mass554.26
IUPAC NameN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESNCCC[C@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
InChIInChI=1S/C26H35ClN10O2/c27-22-12-18(9-11-30-22)35-26(39)21-14-31-24-20(32-15-3-4-15)13-23(36-37(21)24)33-16-5-7-17(8-6-16)34-25(38)19(29)2-1-10-28/h9,11-17,19,32H,1-8,10,28-29H2,(H,33,36)(H,34,38)(H,30,35,39)/t16?,17?,19-/m0/s1
InChIKeyXDCWIJLZOROTSW-TVPLGVNVSA-N
XLogP2.51
TPSA177.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.09
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 87573312) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is NCCC[C@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is XDCWIJLZOROTSW-TVPLGVNVSA-N. The full InChI is InChI=1S/C26H35ClN10O2/c27-22-12-18(9-11-30-22)35-26(39)21-14-31-24-20(32-15-3-4-15)13-23(36-37(21)24)33-16-5-7-17(8-6-16)34-25(38)19(29)2-1-10-28/h9,11-17,19,32H,1-8,10,28-29H2,(H,33,36)(H,34,38)(H,30,35,39)/t16?,17?,19-/m0/s1.
What are the key properties of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 555.09 g/mol, XLogP of 2.51, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-2,5-diaminopentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87573312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).