2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine

C25H34ClN5O — CID 118217128

IUPAC2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
SMILESC=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1
InChIInChI=1S/C25H34ClN5O/c1-16(2)27-12-22(20-6-8-21(26)9-7-20)18(4)30-10-11-31(17(3)13-30)25-24-19(5)32-14-23(24)28-15-29-25/h6-9,15-17,19,22,27H,4,10-14H2,1-3,5H3/t17-,19?,22?/m0/s1
InChIKeyBQYDZHJEIBBGDC-QXAHSBQVSA-N
MW456.03 g/mol
LogP4.53
Rot. Bonds7

About 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine

2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine (PubChem CID 118217128) has the molecular formula C25H34ClN5O and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
PubChem CID118217128
Molecular FormulaC25H34ClN5O
Molecular Weight456.03 g/mol
Exact Mass455.25
IUPAC Name2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
SMILESC=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1
InChIInChI=1S/C25H34ClN5O/c1-16(2)27-12-22(20-6-8-21(26)9-7-20)18(4)30-10-11-31(17(3)13-30)25-24-19(5)32-14-23(24)28-15-29-25/h6-9,15-17,19,22,27H,4,10-14H2,1-3,5H3/t17-,19?,22?/m0/s1
InChIKeyBQYDZHJEIBBGDC-QXAHSBQVSA-N
XLogP4.53
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine (CID 118217128) is 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine is C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is BQYDZHJEIBBGDC-QXAHSBQVSA-N. The full InChI is InChI=1S/C25H34ClN5O/c1-16(2)27-12-22(20-6-8-21(26)9-7-20)18(4)30-10-11-31(17(3)13-30)25-24-19(5)32-14-23(24)28-15-29-25/h6-9,15-17,19,22,27H,4,10-14H2,1-3,5H3/t17-,19?,22?/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 456.03 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 118217128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).