N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C28H30N6O2 — CID 69179831

IUPACN-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(Cc2ccc(-c3cc4c(N(Cc5ccccc5)C5=COCO5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C28H30N6O2/c1-32-11-13-33(14-12-32)16-22-7-9-23(10-8-22)25-15-24-27(31-25)29-19-30-28(24)34(26-18-35-20-36-26)17-21-5-3-2-4-6-21/h2-10,15,18-19H,11-14,16-17,20H2,1H3,(H,29,30,31)
InChIKeyBRJJGMOEYIHMEH-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.18
Rot. Bonds7

About N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69179831) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69179831
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(Cc2ccc(-c3cc4c(N(Cc5ccccc5)C5=COCO5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C28H30N6O2/c1-32-11-13-33(14-12-32)16-22-7-9-23(10-8-22)25-15-24-27(31-25)29-19-30-28(24)34(26-18-35-20-36-26)17-21-5-3-2-4-6-21/h2-10,15,18-19H,11-14,16-17,20H2,1H3,(H,29,30,31)
InChIKeyBRJJGMOEYIHMEH-UHFFFAOYSA-N
XLogP4.18
TPSA69.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 69179831) is N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCN(Cc2ccc(-c3cc4c(N(Cc5ccccc5)C5=COCO5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BRJJGMOEYIHMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-32-11-13-33(14-12-32)16-22-7-9-23(10-8-22)25-15-24-27(31-25)29-19-30-28(24)34(26-18-35-20-36-26)17-21-5-3-2-4-6-21/h2-10,15,18-19H,11-14,16-17,20H2,1H3,(H,29,30,31).
What are the key properties of N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 482.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69179831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).