N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide

C16H19ClFN9O3S — CID 16659679

IUPACN-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(C)(=O)=O)c2Cl)[nH]n1
InChIInChI=1S/C16H19ClFN9O3S/c1-8(13-19-6-9(18)7-20-13)21-16-23-14(22-10-5-11(30-3)26-25-10)12(17)15(24-16)27(2)31(4,28)29/h5-8H,1-4H3,(H3,21,22,23,24,25,26)/t8-/m0/s1
InChIKeyDTLAYCCMAHHIRT-QMMMGPOBSA-N
MW471.91 g/mol
LogP2.10
Rot. Bonds8

About N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide

N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 16659679) has the molecular formula C16H19ClFN9O3S and a molecular weight of 471.91 g/mol. Its IUPAC name is N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide
PubChem CID16659679
Molecular FormulaC16H19ClFN9O3S
Molecular Weight471.91 g/mol
Exact Mass471.10
IUPAC NameN-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(C)(=O)=O)c2Cl)[nH]n1
InChIInChI=1S/C16H19ClFN9O3S/c1-8(13-19-6-9(18)7-20-13)21-16-23-14(22-10-5-11(30-3)26-25-10)12(17)15(24-16)27(2)31(4,28)29/h5-8H,1-4H3,(H3,21,22,23,24,25,26)/t8-/m0/s1
InChIKeyDTLAYCCMAHHIRT-QMMMGPOBSA-N
XLogP2.10
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide (CID 16659679) is N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide is COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(C)(=O)=O)c2Cl)[nH]n1.
What is the InChIKey of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is DTLAYCCMAHHIRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H19ClFN9O3S/c1-8(13-19-6-9(18)7-20-13)21-16-23-14(22-10-5-11(30-3)26-25-10)12(17)15(24-16)27(2)31(4,28)29/h5-8H,1-4H3,(H3,21,22,23,24,25,26)/t8-/m0/s1.
What are the key properties of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 471.91 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 16659679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).