N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide

C27H38F2N12O3 — CID 171749394

IUPACN-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC(C(=O)NCCC(=O)N2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1
InChIInChI=1S/C27H38F2N12O3/c1-38(2)9-3-4-19(42)39-10-6-17(7-11-39)24(44)32-8-5-20(43)40-12-14-41(15-13-40)27-36-23(35-26(31)37-27)18-16-33-25(30)34-21(18)22(28)29/h3-4,16-17,22H,5-15H2,1-2H3,(H,32,44)(H2,30,33,34)(H2,31,35,36,37)/b4-3+
InChIKeyMVUWCXQKOZSLLY-ONEGZZNKSA-N
MW616.68 g/mol
LogP-0.06
Rot. Bonds10

About N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide

N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide (PubChem CID 171749394) has the molecular formula C27H38F2N12O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
PubChem CID171749394
Molecular FormulaC27H38F2N12O3
Molecular Weight616.68 g/mol
Exact Mass616.32
IUPAC NameN-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC(C(=O)NCCC(=O)N2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1
InChIInChI=1S/C27H38F2N12O3/c1-38(2)9-3-4-19(42)39-10-6-17(7-11-39)24(44)32-8-5-20(43)40-12-14-41(15-13-40)27-36-23(35-26(31)37-27)18-16-33-25(30)34-21(18)22(28)29/h3-4,16-17,22H,5-15H2,1-2H3,(H,32,44)(H2,30,33,34)(H2,31,35,36,37)/b4-3+
InChIKeyMVUWCXQKOZSLLY-ONEGZZNKSA-N
XLogP-0.06
TPSA192.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide (CID 171749394) is N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide is CN(C)C/C=C/C(=O)N1CCC(C(=O)NCCC(=O)N2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1.
What is the InChIKey of N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
The InChIKey is MVUWCXQKOZSLLY-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H38F2N12O3/c1-38(2)9-3-4-19(42)39-10-6-17(7-11-39)24(44)32-8-5-20(43)40-12-14-41(15-13-40)27-36-23(35-26(31)37-27)18-16-33-25(30)34-21(18)22(28)29/h3-4,16-17,22H,5-15H2,1-2H3,(H,32,44)(H2,30,33,34)(H2,31,35,36,37)/b4-3+.
What are the key properties of N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide has a molecular weight of 616.68 g/mol, XLogP of -0.06, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 171749394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).