5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

C19H22ClN7O — CID 155665848

IUPAC5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccco4)n3)nc2)CC1
InChIInChI=1S/C19H22ClN7O/c1-26-6-8-27(9-7-26)14-4-5-17(21-11-14)24-19-23-13-16(20)18(25-19)22-12-15-3-2-10-28-15/h2-5,10-11,13H,6-9,12H2,1H3,(H2,21,22,23,24,25)
InChIKeyDADZAXRKSGGBOW-UHFFFAOYSA-N
MW399.89 g/mol
LogP3.23
Rot. Bonds6

About 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665848) has the molecular formula C19H22ClN7O and a molecular weight of 399.89 g/mol. Its IUPAC name is 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665848
Molecular FormulaC19H22ClN7O
Molecular Weight399.89 g/mol
Exact Mass399.16
IUPAC Name5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccco4)n3)nc2)CC1
InChIInChI=1S/C19H22ClN7O/c1-26-6-8-27(9-7-26)14-4-5-17(21-11-14)24-19-23-13-16(20)18(25-19)22-12-15-3-2-10-28-15/h2-5,10-11,13H,6-9,12H2,1H3,(H2,21,22,23,24,25)
InChIKeyDADZAXRKSGGBOW-UHFFFAOYSA-N
XLogP3.23
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665848) is 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccco4)n3)nc2)CC1.
What is the InChIKey of 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is DADZAXRKSGGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O/c1-26-6-8-27(9-7-26)14-4-5-17(21-11-14)24-19-23-13-16(20)18(25-19)22-12-15-3-2-10-28-15/h2-5,10-11,13H,6-9,12H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 399.89 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(furan-2-ylmethyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).