3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C27H48F2N8O3 — CID 155150602

IUPAC3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C1(C2CCCC2)NCC(F)CN1
InChIInChI=1S/C27H48F2N8O3/c28-19-13-33-27(34-14-19,18-3-1-2-4-18)22(24(30)31)25(38)35-21-16-32-15-20(29)23(21)36-7-5-17(6-8-36)26(39)37-9-11-40-12-10-37/h17-24,32-34H,1-16,30-31H2,(H,35,38)
InChIKeyAOVPKEJUNLWVDY-UHFFFAOYSA-N
MW570.73 g/mol
LogP-1.37
Rot. Bonds7

About 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150602) has the molecular formula C27H48F2N8O3 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150602
Molecular FormulaC27H48F2N8O3
Molecular Weight570.73 g/mol
Exact Mass570.38
IUPAC Name3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C1(C2CCCC2)NCC(F)CN1
InChIInChI=1S/C27H48F2N8O3/c28-19-13-33-27(34-14-19,18-3-1-2-4-18)22(24(30)31)25(38)35-21-16-32-15-20(29)23(21)36-7-5-17(6-8-36)26(39)37-9-11-40-12-10-37/h17-24,32-34H,1-16,30-31H2,(H,35,38)
InChIKeyAOVPKEJUNLWVDY-UHFFFAOYSA-N
XLogP-1.37
TPSA150.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150602) is 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C1(C2CCCC2)NCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is AOVPKEJUNLWVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F2N8O3/c28-19-13-33-27(34-14-19,18-3-1-2-4-18)22(24(30)31)25(38)35-21-16-32-15-20(29)23(21)36-7-5-17(6-8-36)26(39)37-9-11-40-12-10-37/h17-24,32-34H,1-16,30-31H2,(H,35,38).
What are the key properties of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 570.73 g/mol, XLogP of -1.37, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).