N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C22H29N9O2S — CID 150191279

IUPACN-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCN1CCC(n2cc(C3(N)N=C(Nc4ccccc4NS(C)(=O)=O)c4[nH]ccc4N3)cn2)CC1
InChIInChI=1S/C22H29N9O2S/c1-30-11-8-16(9-12-30)31-14-15(13-25-31)22(23)27-19-7-10-24-20(19)21(28-22)26-17-5-3-4-6-18(17)29-34(2,32)33/h3-7,10,13-14,16,24,27,29H,8-9,11-12,23H2,1-2H3,(H,26,28)
InChIKeyFNMMEEISDZCUHG-UHFFFAOYSA-N
MW483.60 g/mol
LogP1.90
Rot. Bonds5

About N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 150191279) has the molecular formula C22H29N9O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID150191279
Molecular FormulaC22H29N9O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC NameN-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCN1CCC(n2cc(C3(N)N=C(Nc4ccccc4NS(C)(=O)=O)c4[nH]ccc4N3)cn2)CC1
InChIInChI=1S/C22H29N9O2S/c1-30-11-8-16(9-12-30)31-14-15(13-25-31)22(23)27-19-7-10-24-20(19)21(28-22)26-17-5-3-4-6-18(17)29-34(2,32)33/h3-7,10,13-14,16,24,27,29H,8-9,11-12,23H2,1-2H3,(H,26,28)
InChIKeyFNMMEEISDZCUHG-UHFFFAOYSA-N
XLogP1.90
TPSA145.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 151776915
1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]cyclopropan-1-amine
CID 84787606
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936141
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118380588
4-[4-(4-bromophenyl)pyrazol-1-yl]-1-methylpiperidine
CID 170835984
ethane;4-methyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 145336742
N-[2-(methanesulfonamido)phenyl]-1-methylpyrazole-4-carboxamide
CID 35368634
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
1-(1-methylpiperidin-4-yl)pyrazole-4-thiol
CID 149139949
2-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3,5-difluorophenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 172706512
(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]prop-1-en-1-amine
CID 167220167

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 150191279) is N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CN1CCC(n2cc(C3(N)N=C(Nc4ccccc4NS(C)(=O)=O)c4[nH]ccc4N3)cn2)CC1.
What is the InChIKey of N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is FNMMEEISDZCUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2S/c1-30-11-8-16(9-12-30)31-14-15(13-25-31)22(23)27-19-7-10-24-20(19)21(28-22)26-17-5-3-4-6-18(17)29-34(2,32)33/h3-7,10,13-14,16,24,27,29H,8-9,11-12,23H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 483.60 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 150191279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).