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

C25H41F2N9O2 — CID 90212005

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)CC1(C)C
InChIInChI=1S/C25H41F2N9O2/c1-25(2)14-36(9-8-34(25)3)24(38)15-4-6-35(7-5-15)20-17(27)12-30-13-18(20)33-23(37)19(21(28)29)22-31-10-16(26)11-32-22/h12-13,15-16,19,21-22,31-32H,4-11,14,28-29H2,1-3H3,(H,33,37)
InChIKeyHLROIOGBILNOTF-UHFFFAOYSA-N
MW537.66 g/mol
LogP-0.36
Rot. Bonds6

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

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90212005) has the molecular formula C25H41F2N9O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
PubChem CID90212005
Molecular FormulaC25H41F2N9O2
Molecular Weight537.66 g/mol
Exact Mass537.34
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)CC1(C)C
InChIInChI=1S/C25H41F2N9O2/c1-25(2)14-36(9-8-34(25)3)24(38)15-4-6-35(7-5-15)20-17(27)12-30-13-18(20)33-23(37)19(21(28)29)22-31-10-16(26)11-32-22/h12-13,15-16,19,21-22,31-32H,4-11,14,28-29H2,1-3H3,(H,33,37)
InChIKeyHLROIOGBILNOTF-UHFFFAOYSA-N
XLogP-0.36
TPSA144.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
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-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide (CID 90212005) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide is CN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)CC1(C)C.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide?
The InChIKey is HLROIOGBILNOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F2N9O2/c1-25(2)14-36(9-8-34(25)3)24(38)15-4-6-35(7-5-15)20-17(27)12-30-13-18(20)33-23(37)19(21(28)29)22-31-10-16(26)11-32-22/h12-13,15-16,19,21-22,31-32H,4-11,14,28-29H2,1-3H3,(H,33,37).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 537.66 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90212005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).