3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide

C21H34FN9O — CID 90211703

IUPAC3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
SMILESCN1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(C(C)(C)C#N)CN2)CC1
InChIInChI=1S/C21H34FN9O/c1-21(2,12-23)13-8-27-19(28-9-13)16(18(24)25)20(32)29-15-11-26-10-14(22)17(15)31-6-4-30(3)5-7-31/h10-11,13,16,18-19,27-28H,4-9,24-25H2,1-3H3,(H,29,32)
InChIKeyKYAOKFFQPYSYBZ-UHFFFAOYSA-N
MW447.56 g/mol
LogP-0.54
Rot. Bonds6

About 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide

3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide (PubChem CID 90211703) has the molecular formula C21H34FN9O and a molecular weight of 447.56 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
PubChem CID90211703
Molecular FormulaC21H34FN9O
Molecular Weight447.56 g/mol
Exact Mass447.29
IUPAC Name3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
SMILESCN1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(C(C)(C)C#N)CN2)CC1
InChIInChI=1S/C21H34FN9O/c1-21(2,12-23)13-8-27-19(28-9-13)16(18(24)25)20(32)29-15-11-26-10-14(22)17(15)31-6-4-30(3)5-7-31/h10-11,13,16,18-19,27-28H,4-9,24-25H2,1-3H3,(H,29,32)
InChIKeyKYAOKFFQPYSYBZ-UHFFFAOYSA-N
XLogP-0.54
TPSA148.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]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-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide (CID 90211703) is 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide is CN1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(C(C)(C)C#N)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
The InChIKey is KYAOKFFQPYSYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN9O/c1-21(2,12-23)13-8-27-19(28-9-13)16(18(24)25)20(32)29-15-11-26-10-14(22)17(15)31-6-4-30(3)5-7-31/h10-11,13,16,18-19,27-28H,4-9,24-25H2,1-3H3,(H,29,32).
What are the key properties of 3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
3,3-diamino-2-[5-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide has a molecular weight of 447.56 g/mol, XLogP of -0.54, 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-(2-cyanopropan-2-yl)-1,3-diazinan-2-yl]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 90211703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).