N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

C25H35Cl2N7 — CID 69001462

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCCC(C1CCNC1)N1CCN(c2nc3c(c(NCc4ccc(Cl)cc4Cl)n2)CNCC3)CC1
InChIInChI=1S/C25H35Cl2N7/c1-2-23(18-5-7-28-14-18)33-9-11-34(12-10-33)25-31-22-6-8-29-16-20(22)24(32-25)30-15-17-3-4-19(26)13-21(17)27/h3-4,13,18,23,28-29H,2,5-12,14-16H2,1H3,(H,30,31,32)
InChIKeyIQYHIEVOMGFUFS-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.55
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 69001462) has the molecular formula C25H35Cl2N7 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
PubChem CID69001462
Molecular FormulaC25H35Cl2N7
Molecular Weight504.51 g/mol
Exact Mass503.23
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCCC(C1CCNC1)N1CCN(c2nc3c(c(NCc4ccc(Cl)cc4Cl)n2)CNCC3)CC1
InChIInChI=1S/C25H35Cl2N7/c1-2-23(18-5-7-28-14-18)33-9-11-34(12-10-33)25-31-22-6-8-29-16-20(22)24(32-25)30-15-17-3-4-19(26)13-21(17)27/h3-4,13,18,23,28-29H,2,5-12,14-16H2,1H3,(H,30,31,32)
InChIKeyIQYHIEVOMGFUFS-UHFFFAOYSA-N
XLogP3.55
TPSA68.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 69001462) is N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is CCC(C1CCNC1)N1CCN(c2nc3c(c(NCc4ccc(Cl)cc4Cl)n2)CNCC3)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is IQYHIEVOMGFUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2N7/c1-2-23(18-5-7-28-14-18)33-9-11-34(12-10-33)25-31-22-6-8-29-16-20(22)24(32-25)30-15-17-3-4-19(26)13-21(17)27/h3-4,13,18,23,28-29H,2,5-12,14-16H2,1H3,(H,30,31,32).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 504.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).