3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide

C29H39ClFN7O — CID 143921520

IUPAC3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide
SMILESCCC/C(C)=C\C(N)=N\c1nc(Nc2cc(C)c(C3CCN(CCC(=O)NC4CC4)CC3)cc2F)ncc1Cl
InChIInChI=1S/C29H39ClFN7O/c1-4-5-18(2)14-26(32)36-28-23(30)17-33-29(37-28)35-25-15-19(3)22(16-24(25)31)20-8-11-38(12-9-20)13-10-27(39)34-21-6-7-21/h14-17,20-21H,4-13H2,1-3H3,(H,34,39)(H3,32,33,35,36,37)/b18-14-
InChIKeyDZQCRWLSCRJHAN-JXAWBTAJSA-N
MW556.13 g/mol
LogP5.90
Rot. Bonds11

About 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide

3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide (PubChem CID 143921520) has the molecular formula C29H39ClFN7O and a molecular weight of 556.13 g/mol. Its IUPAC name is 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide
PubChem CID143921520
Molecular FormulaC29H39ClFN7O
Molecular Weight556.13 g/mol
Exact Mass555.29
IUPAC Name3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide
SMILESCCC/C(C)=C\C(N)=N\c1nc(Nc2cc(C)c(C3CCN(CCC(=O)NC4CC4)CC3)cc2F)ncc1Cl
InChIInChI=1S/C29H39ClFN7O/c1-4-5-18(2)14-26(32)36-28-23(30)17-33-29(37-28)35-25-15-19(3)22(16-24(25)31)20-8-11-38(12-9-20)13-10-27(39)34-21-6-7-21/h14-17,20-21H,4-13H2,1-3H3,(H,34,39)(H3,32,33,35,36,37)/b18-14-
InChIKeyDZQCRWLSCRJHAN-JXAWBTAJSA-N
XLogP5.90
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide (CID 143921520) is 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide is CCC/C(C)=C\C(N)=N\c1nc(Nc2cc(C)c(C3CCN(CCC(=O)NC4CC4)CC3)cc2F)ncc1Cl.
What is the InChIKey of 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide?
The InChIKey is DZQCRWLSCRJHAN-JXAWBTAJSA-N. The full InChI is InChI=1S/C29H39ClFN7O/c1-4-5-18(2)14-26(32)36-28-23(30)17-33-29(37-28)35-25-15-19(3)22(16-24(25)31)20-8-11-38(12-9-20)13-10-27(39)34-21-6-7-21/h14-17,20-21H,4-13H2,1-3H3,(H,34,39)(H3,32,33,35,36,37)/b18-14-.
What are the key properties of 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide?
3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 143921520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).