N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C24H27N7S — CID 25262454

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4cc5c(s4)CCNC5)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H27N7S/c1-30-10-12-31(13-11-30)18-4-2-17(3-5-18)27-24-28-22(19-6-9-26-23(19)29-24)21-14-16-15-25-8-7-20(16)32-21/h2-6,9,14,25H,7-8,10-13,15H2,1H3,(H2,26,27,28,29)
InChIKeyFWEJGHXRKSEVRG-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.83
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25262454) has the molecular formula C24H27N7S and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID25262454
Molecular FormulaC24H27N7S
Molecular Weight445.60 g/mol
Exact Mass445.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4cc5c(s4)CCNC5)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H27N7S/c1-30-10-12-31(13-11-30)18-4-2-17(3-5-18)27-24-28-22(19-6-9-26-23(19)29-24)21-14-16-15-25-8-7-20(16)32-21/h2-6,9,14,25H,7-8,10-13,15H2,1H3,(H2,26,27,28,29)
InChIKeyFWEJGHXRKSEVRG-UHFFFAOYSA-N
XLogP3.83
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 68860717
N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25261701
2-(methylamino)-1-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 143790343
3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25261537
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 71019257
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 90165813
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072364
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
CID 25260892
5-methyl-N-(4-morpholin-4-ylphenyl)-4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 90165845
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25262454) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(-c4cc5c(s4)CCNC5)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is FWEJGHXRKSEVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7S/c1-30-10-12-31(13-11-30)18-4-2-17(3-5-18)27-24-28-22(19-6-9-26-23(19)29-24)21-14-16-15-25-8-7-20(16)32-21/h2-6,9,14,25H,7-8,10-13,15H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 445.60 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25262454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).