N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide

C25H29Cl2N9O4 — CID 22142714

IUPACN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide
SMILESNc1nc(NCCNc2ncc(NC(=O)CCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H29Cl2N9O4/c26-16-3-4-17(18(27)14-16)23-19(32-22(37)2-1-9-35-10-12-40-13-11-35)15-31-25(34-23)30-8-7-29-21-6-5-20(36(38)39)24(28)33-21/h3-6,14-15H,1-2,7-13H2,(H,32,37)(H3,28,29,33)(H,30,31,34)
InChIKeySPXKYRFOPXOATB-UHFFFAOYSA-N
MW590.47 g/mol
LogP3.91
Rot. Bonds12

About N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide

N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide (PubChem CID 22142714) has the molecular formula C25H29Cl2N9O4 and a molecular weight of 590.47 g/mol. Its IUPAC name is N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide.

Molecular Properties

Compound NameN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide
PubChem CID22142714
Molecular FormulaC25H29Cl2N9O4
Molecular Weight590.47 g/mol
Exact Mass589.17
IUPAC NameN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide
SMILESNc1nc(NCCNc2ncc(NC(=O)CCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H29Cl2N9O4/c26-16-3-4-17(18(27)14-16)23-19(32-22(37)2-1-9-35-10-12-40-13-11-35)15-31-25(34-23)30-8-7-29-21-6-5-20(36(38)39)24(28)33-21/h3-6,14-15H,1-2,7-13H2,(H,32,37)(H3,28,29,33)(H,30,31,34)
InChIKeySPXKYRFOPXOATB-UHFFFAOYSA-N
XLogP3.91
TPSA173.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide?
The IUPAC name of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide (CID 22142714) is N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide.
What is the SMILES notation for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide?
The canonical SMILES for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide is Nc1nc(NCCNc2ncc(NC(=O)CCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide?
The InChIKey is SPXKYRFOPXOATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N9O4/c26-16-3-4-17(18(27)14-16)23-19(32-22(37)2-1-9-35-10-12-40-13-11-35)15-31-25(34-23)30-8-7-29-21-6-5-20(36(38)39)24(28)33-21/h3-6,14-15H,1-2,7-13H2,(H,32,37)(H3,28,29,33)(H,30,31,34).
What are the key properties of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide?
N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide has a molecular weight of 590.47 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 22142714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).