6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C16H16ClF2N7 — CID 155414382

IUPAC6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(Nc3cc(F)c(Cl)c(F)c3)nc(NCC3(N)CC3)nc21
InChIInChI=1S/C16H16ClF2N7/c1-26-14-9(6-22-26)13(23-8-4-10(18)12(17)11(19)5-8)24-15(25-14)21-7-16(20)2-3-16/h4-6H,2-3,7,20H2,1H3,(H2,21,23,24,25)
InChIKeyNRHPZFOURDPRJE-UHFFFAOYSA-N
MW379.80 g/mol
LogP2.94
Rot. Bonds5

About 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414382) has the molecular formula C16H16ClF2N7 and a molecular weight of 379.80 g/mol. Its IUPAC name is 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414382
Molecular FormulaC16H16ClF2N7
Molecular Weight379.80 g/mol
Exact Mass379.11
IUPAC Name6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(Nc3cc(F)c(Cl)c(F)c3)nc(NCC3(N)CC3)nc21
InChIInChI=1S/C16H16ClF2N7/c1-26-14-9(6-22-26)13(23-8-4-10(18)12(17)11(19)5-8)24-15(25-14)21-7-16(20)2-3-16/h4-6H,2-3,7,20H2,1H3,(H2,21,23,24,25)
InChIKeyNRHPZFOURDPRJE-UHFFFAOYSA-N
XLogP2.94
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414382) is 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(Nc3cc(F)c(Cl)c(F)c3)nc(NCC3(N)CC3)nc21.
What is the InChIKey of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is NRHPZFOURDPRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N7/c1-26-14-9(6-22-26)13(23-8-4-10(18)12(17)11(19)5-8)24-15(25-14)21-7-16(20)2-3-16/h4-6H,2-3,7,20H2,1H3,(H2,21,23,24,25).
What are the key properties of 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 379.80 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).