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

C22H35F2N9O2 — CID 90212072

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CCC(C(=O)N2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1
InChIInChI=1S/C22H35F2N9O2/c1-31-3-2-13(12-31)22(35)33-6-4-32(5-7-33)18-15(24)10-27-11-16(18)30-21(34)17(19(25)26)20-28-8-14(23)9-29-20/h10-11,13-14,17,19-20,28-29H,2-9,12,25-26H2,1H3,(H,30,34)
InChIKeyZBRJKSAIYHCBEX-UHFFFAOYSA-N
MW495.58 g/mol
LogP-1.52
Rot. Bonds6

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

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90212072) has the molecular formula C22H35F2N9O2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide
PubChem CID90212072
Molecular FormulaC22H35F2N9O2
Molecular Weight495.58 g/mol
Exact Mass495.29
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CCC(C(=O)N2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1
InChIInChI=1S/C22H35F2N9O2/c1-31-3-2-13(12-31)22(35)33-6-4-32(5-7-33)18-15(24)10-27-11-16(18)30-21(34)17(19(25)26)20-28-8-14(23)9-29-20/h10-11,13-14,17,19-20,28-29H,2-9,12,25-26H2,1H3,(H,30,34)
InChIKeyZBRJKSAIYHCBEX-UHFFFAOYSA-N
XLogP-1.52
TPSA144.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 5-1.52
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-(1-methylpyrrolidine-3-carbonyl)piperazin-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-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide (CID 90212072) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-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-(1-methylpyrrolidine-3-carbonyl)piperazin-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-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide is CN1CCC(C(=O)N2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The InChIKey is ZBRJKSAIYHCBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N9O2/c1-31-3-2-13(12-31)22(35)33-6-4-32(5-7-33)18-15(24)10-27-11-16(18)30-21(34)17(19(25)26)20-28-8-14(23)9-29-20/h10-11,13-14,17,19-20,28-29H,2-9,12,25-26H2,1H3,(H,30,34).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 495.58 g/mol, XLogP of -1.52, 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-(1-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90212072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).