3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide

C27H52FN9O3S — CID 155150825

IUPAC3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCN1CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCN(S(=O)(=O)C2CCN(C)CC2)CC1)C(N)N
InChIInChI=1S/C27H52FN9O3S/c1-3-4-5-10-36-19-20(28)17-32-26(36)24(25(29)30)27(38)33-22-18-31-9-6-23(22)35-13-15-37(16-14-35)41(39,40)21-7-11-34(2)12-8-21/h17,20-26,31H,3-16,18-19,29-30H2,1-2H3,(H,33,38)
InChIKeyWJLOQWRKYNYTRP-UHFFFAOYSA-N
MW601.84 g/mol
LogP-1.02
Rot. Bonds11

About 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150825) has the molecular formula C27H52FN9O3S and a molecular weight of 601.84 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150825
Molecular FormulaC27H52FN9O3S
Molecular Weight601.84 g/mol
Exact Mass601.39
IUPAC Name3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCN1CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCN(S(=O)(=O)C2CCN(C)CC2)CC1)C(N)N
InChIInChI=1S/C27H52FN9O3S/c1-3-4-5-10-36-19-20(28)17-32-26(36)24(25(29)30)27(38)33-22-18-31-9-6-23(22)35-13-15-37(16-14-35)41(39,40)21-7-11-34(2)12-8-21/h17,20-26,31H,3-16,18-19,29-30H2,1-2H3,(H,33,38)
InChIKeyWJLOQWRKYNYTRP-UHFFFAOYSA-N
XLogP-1.02
TPSA152.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.84
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide (CID 155150825) is 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide is CCCCCN1CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCN(S(=O)(=O)C2CCN(C)CC2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is WJLOQWRKYNYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52FN9O3S/c1-3-4-5-10-36-19-20(28)17-32-26(36)24(25(29)30)27(38)33-22-18-31-9-6-23(22)35-13-15-37(16-14-35)41(39,40)21-7-11-34(2)12-8-21/h17,20-26,31H,3-16,18-19,29-30H2,1-2H3,(H,33,38).
What are the key properties of 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 601.84 g/mol, XLogP of -1.02, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).